diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate

C27H35N5O7S — CID 67828671

IUPACdiethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1cc(C(C)n2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)cs1)C(=O)OCC
InChIInChI=1S/C27H35N5O7S/c1-7-38-21(33)10-9-18(25(36)39-8-2)29-23(34)19-11-16(13-40-19)15(3)32-14-28-22-17(24(32)35)12-20(30-22)31-26(37)27(4,5)6/h11-15,18,30H,7-10H2,1-6H3,(H,29,34)(H,31,37)/t15?,18-/m0/s1
InChIKeyZQRKWCGRWLEGIC-PKHIMPSTSA-N
MW573.67 g/mol
LogP3.38
Rot. Bonds11

About diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate (PubChem CID 67828671) has the molecular formula C27H35N5O7S and a molecular weight of 573.67 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate
PubChem CID67828671
Molecular FormulaC27H35N5O7S
Molecular Weight573.67 g/mol
Exact Mass573.23
IUPAC Namediethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1cc(C(C)n2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)cs1)C(=O)OCC
InChIInChI=1S/C27H35N5O7S/c1-7-38-21(33)10-9-18(25(36)39-8-2)29-23(34)19-11-16(13-40-19)15(3)32-14-28-22-17(24(32)35)12-20(30-22)31-26(37)27(4,5)6/h11-15,18,30H,7-10H2,1-6H3,(H,29,34)(H,31,37)/t15?,18-/m0/s1
InChIKeyZQRKWCGRWLEGIC-PKHIMPSTSA-N
XLogP3.38
TPSA161.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate
CID 67939488
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)prop-1-en-2-yl]benzoyl]amino]pentanedioate
CID 54241046
dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate
CID 54068961
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate
CID 57040547
diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate
CID 135480292
diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate
CID 135985190
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl (2S)-2-[[4-chloro-2-(2,2-dimethylpropanoylamino)-3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]benzoyl]amino]pentanedioate
CID 139628343
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate (CID 67828671) is diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1cc(C(C)n2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)cs1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate?
The InChIKey is ZQRKWCGRWLEGIC-PKHIMPSTSA-N. The full InChI is InChI=1S/C27H35N5O7S/c1-7-38-21(33)10-9-18(25(36)39-8-2)29-23(34)19-11-16(13-40-19)15(3)32-14-28-22-17(24(32)35)12-20(30-22)31-26(37)27(4,5)6/h11-15,18,30H,7-10H2,1-6H3,(H,29,34)(H,31,37)/t15?,18-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate has a molecular weight of 573.67 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 67828671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).